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CHEMDIV-ZINC06876401

 MMsINC code: MMs01051480
Type: Neutral
Formula: C16H19FN2O3
SMILES:   Fc1ccc(cc1)-c1onc(c1)COCC(=O)N(CC)CC
InChI:   InChI=1/C16H19FN2O3/c1-3-19(4-2)16(20)11-21-10-14-9-15(22-18-14)12-5-7-13(17)8-6-12/h5-9H,3-4,10-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.337 g/mol  logS: -3.71151  SlogP: 3.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028405  Sterimol/B1: 2.14511  Sterimol/B2: 3.43486  Sterimol/B3: 4.30226
  Sterimol/B4: 6.35522  Sterimol/L: 16.8483 
 
 Surface and Volume Properties
  Accessible surface: 568.747  Positive charged surface: 342.658  Negative charged surface: 226.088  Volume: 293.75
  Hydrophobic surface: 459.004  Hydrophilic surface: 109.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.